PubChemLite - 3064599-36-3 (C31H30F4N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(N1C)C=CC(=C2)S(=O)(=O)N(C)C3=CC=C(C=C3)[C@H]4CCC[C@H]([C@@H]4C(=O)O)C(=O)NC5=C(C=C(C=C5)C(F)(F)F)F

InChI

InChI=1S/C31H30F4N4O5S/c1-17-36-26-16-21(12-14-27(26)38(17)2)45(43,44)39(3)20-10-7-18(8-11-20)22-5-4-6-23(28(22)30(41)42)29(40)37-25-13-9-19(15-24(25)32)31(33,34)35/h7-16,22-23,28H,4-6H2,1-3H3,(H,37,40)(H,41,42)/t22-,23-,28-/m1/s1

InChIKey

CPNRNECAIBPHJF-MVOZIGHISA-N

Compound name

(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	647.19458	247.7
[M+Na]+	669.17652	252.7
[M-H]-	645.18002	253.5
[M+NH4]+	664.22112	247.6
[M+K]+	685.15046	247.3
[M+H-H2O]+	629.18456	234.5
[M+HCOO]-	691.18550	251.8
[M+CH3COO]-	705.20115	271.2
[M+Na-2H]-	667.16197	244.0
[M]+	646.18675	246.9
[M]-	646.18785	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.19458

247.7

[M+Na]+

669.17652

252.7

[M-H]-

645.18002

253.5

[M+NH4]+

664.22112

247.6

[M+K]+

685.15046

247.3

[M+H-H2O]+

629.18456

234.5

[M+HCOO]-

691.18550

251.8

[M+CH3COO]-

705.20115

271.2

[M+Na-2H]-

667.16197

244.0

[M]+

646.18675

246.9

[M]-

646.18785

246.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3064599-36-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe